N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide

C15H15N3O6S — CID 135488772

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H15N3O6S/c1-10-3-5-12(6-4-10)25(22,23)17-16-9-11-7-13(18(20)21)15(19)14(8-11)24-2/h3-9,17,19H,1-2H3/b16-9+
InChIKeyKMNCOBUKHIXZSN-CXUHLZMHSA-N
MW365.37 g/mol
LogP1.93
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 135488772) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID135488772
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H15N3O6S/c1-10-3-5-12(6-4-10)25(22,23)17-16-9-11-7-13(18(20)21)15(19)14(8-11)24-2/h3-9,17,19H,1-2H3/b16-9+
InChIKeyKMNCOBUKHIXZSN-CXUHLZMHSA-N
XLogP1.93
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 135488772) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is KMNCOBUKHIXZSN-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-10-3-5-12(6-4-10)25(22,23)17-16-9-11-7-13(18(20)21)15(19)14(8-11)24-2/h3-9,17,19H,1-2H3/b16-9+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135488772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).